CID 4694708

331462-35-2

Structural Information

Molecular Formula
C17H17BrO5S
SMILES
CCCCOC(=O)C1=CC=C(C=C1)OS(=O)(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C17H17BrO5S/c1-2-3-12-22-17(19)13-4-8-15(9-5-13)23-24(20,21)16-10-6-14(18)7-11-16/h4-11H,2-3,12H2,1H3
InChIKey
VTQUZJQLCUBGIZ-UHFFFAOYSA-N
Compound name
butyl 4-(4-bromophenyl)sulfonyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.99802 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.00530 177.1
[M+Na]+ 434.98724 187.4
[M-H]- 410.99074 186.2
[M+NH4]+ 430.03184 191.9
[M+K]+ 450.96118 175.8
[M+H-H2O]+ 394.99528 175.7
[M+HCOO]- 456.99622 192.2
[M+CH3COO]- 471.01187 213.7
[M+Na-2H]- 432.97269 181.3
[M]+ 411.99747 202.1
[M]- 411.99857 202.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.